CID 490531

Peruvin acetate

Structural Information

Molecular Formula
C17H22O5
SMILES
C[C@H]1C[C@@H]2[C@H](C[C@]3([C@]1(CCC3=O)OC(=O)C)C)C(=C)C(=O)O2
InChI
InChI=1S/C17H22O5/c1-9-7-13-12(10(2)15(20)21-13)8-16(4)14(19)5-6-17(9,16)22-11(3)18/h9,12-13H,2,5-8H2,1,3-4H3/t9-,12+,13+,16+,17+/m0/s1
InChIKey
DHNUAGCAYVUKAV-CKPBXNCWSA-N
Compound name
[(3aR,5S,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5a-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.14673 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 166.0
[M+Na]+ 329.13595 172.9
[M-H]- 305.13945 172.9
[M+NH4]+ 324.18055 187.8
[M+K]+ 345.10989 172.1
[M+H-H2O]+ 289.14399 163.8
[M+HCOO]- 351.14493 180.6
[M+CH3COO]- 365.16058 205.6
[M+Na-2H]- 327.12140 165.9
[M]+ 306.14618 164.1
[M]- 306.14728 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.